Navigation

HEAS Data Platform · Materials Science Database

Ag2Se

Alexandria ALEX

Alex-ID: agm005239691 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
Ag2Se
Alex-ID
agm005239691
Elements
2
Sites
12
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
246.19
ų
Cell a
4.5390
Å
Cell b
7.1198
Å
Cell c
7.6181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Se
Ag
8.00 · 66.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-37.4788
eV
Raw total energy
-37.4788
eV

Electronic Structure

Indirect band gap
0.0198
eV
Direct band gap
0.0198
eV
DOS at Fermi level
0.6682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_142_spg62

Decomposition

Ag2Se

Computed at

2022-12-08 10:52:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239691).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005239691
data_agm005239691
_cell_length_a     4.53899
_cell_length_b     7.11979
_cell_length_c     7.61814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.19325
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.01399 0.22916 0.87159 1.00000
  Ag2 Ag 0.67686 0.88128 0.95172 1.00000
  Ag3 Ag 0.48601 0.77084 0.37159 1.00000
  Ag4 Ag 0.17686 0.61872 0.04828 1.00000
  Ag5 Ag 0.82314 0.11872 0.45172 1.00000
  Ag6 Ag 0.98601 0.72916 0.62841 1.00000
  Ag7 Ag 0.32314 0.38128 0.54828 1.00000
  Ag8 Ag 0.51399 0.27084 0.12841 1.00000
  Se1 Se 0.87953 0.49443 0.33651 1.00000
  Se2 Se 0.12047 0.99443 0.16349 1.00000
  Se3 Se 0.37953 0.00557 0.66349 1.00000
  Se4 Se 0.62047 0.50557 0.83651 1.00000
Get direct link